Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (2): 288.

• Articles • Previous Articles     Next Articles

Theoretical Prediction of C59O's Structure,Electronic Spectra and NMR Spectra

REN Ai-Min1, FENG Ji-Kang1, TIAN Wei-Quan2, SUN Xiu-Yun1, SUN Chia-Chong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1996-11-05 Online:1998-02-24 Published:1998-02-24

Abstract: The INDO program package are used to optimize the substitute C59O of C60, and the stable structure with Cs symmetry is obtained, which has 32 kinds of atoms, 49 kinds of bonds. On the basis of this structure, the electronic spectra and NMR spectra are calculated and analyzed, then compared with the results of the electronic isomer C602- and C60O.

Key words: C59O, Structure, Electronic spectra

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